Gaussian 09 GINC-KIMIK2023 CBGUSER 000048848 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 664.8956100000005 0 1 AuxInfo=1/0/N:16,25,14,12,10,11,13,24,15,21,22,19,18,20,17,23,3,2,1,9,8,7,4,5,6/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:44IIIO1OO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s4s8s13;s14;s8;s1s17;s2s17;s9s18;s19;s3s20s21;s5s6s21;s7s9;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s8;s9;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28385.inp" -scrdir="/scratch/" chk=000048848.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 19 20 21 21 24 25 25 25 18 19 22 15 23 44 23 24 15 17 39 20 24 40 11 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 36 37 38 18 19 20 21 22 22 23 25 41 42 43 2.1311 2.1306 2.1304 1.2278 1.3576 0.981 1.23 1.2268 1.3888 1.415 1.0182 1.4023 1.3968 1.0177 1.5329 1.53 1.0958 1.0973 1.5285 1.0972 1.097 1.5296 1.0965 1.0953 1.5191 1.0967 1.0947 1.5204 1.0962 1.0963 1.0947 1.0945 1.0947 1.3948 1.3949 1.3948 1.3947 1.3949 1.3949 1.4637 1.5081 1.0935 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 23 15 15 17 20 20 24 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 4 4 8 14 14 14 36 36 37 8 8 18 1 1 17 2 2 17 9 9 18 19 19 22 3 3 20 5 5 6 7 7 9 24 24 24 41 41 42 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 44 17 39 39 24 40 40 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 8 13 13 36 37 38 37 38 38 18 19 19 17 20 20 17 21 21 18 22 22 22 23 23 20 21 21 6 21 21 9 25 25 41 42 43 42 43 43 111.899 127.5182 114.7409 113.4306 127.8953 114.4059 117.3167 113.5241 110.2933 107.9302 109.6391 108.8588 106.3182 114.9738 108.2573 109.0516 109.3047 108.6324 106.2718 111.1777 109.6717 110.0352 109.6029 109.0104 107.257 112.7461 109.1535 110.172 106.8969 110.8682 106.7609 111.4975 109.8797 109.8356 109.2061 109.0722 107.2484 127.7342 120.3449 111.9203 111.0052 110.2569 110.9893 108.0733 108.3134 108.0971 119.9911 120.0148 119.9941 119.9987 119.9972 120.0041 119.9318 120.0614 120.0068 119.9841 120.0189 119.997 119.9968 120.0096 119.9937 119.9343 120.0645 120.0012 122.825 112.1131 125.0619 127.6703 120.7985 111.5309 109.5676 110.0926 109.7754 109.5367 109.0877 108.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 44 44 17 17 39 39 15 15 39 39 24 24 40 40 20 20 40 40 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 32 32 33 33 12 12 12 34 34 34 35 35 35 8 8 19 19 8 8 18 18 1 1 17 17 2 2 17 17 9 9 18 18 19 19 23 23 19 19 22 22 7 7 7 9 9 9 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 15 15 15 15 17 17 17 17 20 20 20 20 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 6 21 4 13 4 13 18 19 18 19 18 22 18 22 7 25 7 25 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 4 8 4 8 4 8 36 37 38 36 37 38 36 37 38 1 20 1 20 2 21 2 21 9 22 9 22 22 23 22 23 3 21 3 21 3 20 3 20 5 6 5 6 41 42 43 41 42 43 -0.0208 -179.9521 -0.2635 -179.9961 -155.1987 25.0687 60.1045 -119.8963 -144.6881 35.3111 -90.0223 90.0023 97.3351 -82.6403 0.1915 179.9981 172.6496 -7.5438 63.4058 -174.0691 -58.8509 -60.0839 62.4412 177.6595 -175.8379 -53.3128 61.9054 176.4709 55.0983 -62.6575 -59.6826 178.9448 61.189 56.239 -65.1336 177.1106 61.9039 -179.4598 -62.5348 -60.0565 58.5798 175.5048 -175.6137 -56.9775 59.9476 178.6716 -60.1044 57.6464 -59.9156 61.3085 179.0592 57.1994 178.4234 -63.8259 30.2504 -149.9946 -89.695 90.06 154.3063 -25.9387 -60.3327 179.936 60.1853 178.0518 58.3206 -61.4301 61.1369 -58.5943 -178.345 0.0221 -179.9985 -179.9772 0.0023 -0.0252 -179.9926 179.9741 0.0066 -0.0018 179.9735 -179.9813 -0.0059 -179.9793 0.0375 -0.0119 -179.9951 0.0162 179.976 -179.9592 0.0007 179.9681 0.0083 -0.0487 179.9915 89.9204 -90.009 -90.0628 90.0078 -112.5544 126.9194 7.2213 67.6238 -52.9023 -172.6005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 233 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17205 NPrTT= 85203 LenC2= 14366 LenP2D= 43704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 2.53D-04 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Using GEDIIS/GDIIS optimizer. local minimum Step number 221 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00021109 0.00000006 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4.03102 4.06491 4.06480 2.37594 2.63033 1.88420 2.35799 2.37261 2.66907 2.68559 1.93383 2.68757 2.67131 1.93333 2.92516 2.92251 2.09492 2.09579 2.92546 2.08983 2.09422 2.92183 2.09893 2.09792 2.89394 2.09572 2.09182 2.91792 2.09582 2.09610 2.09293 2.08918 2.09106 2.69090 2.68790 2.68996 2.67086 2.68837 2.67156 2.85139 2.88375 2.09070 2.08801 2.07742 1.91463 2.17103 2.04482 2.04819 2.16929 2.04872 2.05006 2.00387 1.90614 1.88919 1.91223 1.89651 1.84951 1.99712 1.90284 1.91367 1.88068 1.89224 1.87322 1.96912 1.91151 1.92363 1.90721 1.89235 1.85652 1.95662 1.90338 1.93804 1.86200 1.93909 1.86019 1.97372 1.90391 1.90242 1.91218 1.91407 1.85365 2.13306 2.15888 1.99105 1.93807 1.94736 1.93799 1.88065 1.87555 1.88124 2.12103 2.09597 2.06488 2.08033 2.08289 2.11499 2.07501 2.08402 2.12415 2.12169 2.09530 2.06486 2.06907 2.10635 2.10766 2.07461 2.08452 2.12405 2.15590 1.94069 2.18659 2.13694 2.16772 1.97844 1.93130 1.94402 1.89822 1.88874 1.89653 1.90435 -0.00247 -3.14080 -0.02801 3.13367 -2.95454 0.20714 1.17504 -2.02215 -2.18200 0.90400 -1.17832 2.01988 2.15435 -0.93064 0.04409 -3.08409 2.99447 -0.13372 1.11570 -3.06048 -1.01438 -1.03960 1.06741 3.11351 -3.04564 -0.93863 1.10746 3.10140 0.97297 -1.06373 -1.02974 3.12502 1.08833 0.98355 -1.14488 3.10161 1.14681 -3.07837 -1.03367 -0.97242 1.08557 3.13028 -2.99464 -0.93664 1.10807 3.13156 -1.01917 0.99777 -1.02078 1.11168 3.12862 0.99585 3.12830 -1.13794 0.66555 -2.49648 -1.41691 1.70425 2.84545 -0.31657 -1.04243 -3.14084 1.04326 3.11293 1.01453 -1.08456 1.08484 -1.01357 -3.11265 0.13912 -3.11019 -2.94784 0.08604 0.04061 -3.10414 3.12838 -0.01637 -0.13647 2.94947 3.11299 -0.08426 3.08605 -0.07122 -0.05237 3.07355 -0.04698 3.09954 -3.13380 0.01273 -3.08239 0.05425 0.07489 -3.07166 1.58084 -1.55742 -1.57677 1.56815 -1.97617 2.20521 0.10581 1.15174 -0.95006 -3.04946 0.00010 0.00002 -0.00004 0.00022 0.00015 -0.00009 0.00051 0.00031 0.00011 -0.00006 0.00000 -0.00026 -0.00044 0.00035 0.00020 -0.00005 0.00002 -0.00002 -0.00007 -0.00004 0.00004 0.00006 -0.00002 -0.00005 -0.00013 0.00002 -0.00008 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00049 0.00004 0.00058 0.00017 -0.00012 -0.00008 0.00002 -0.00026 -0.00001 0.00025 -0.00008 -0.00003 -0.00016 0.00007 0.00007 0.00008 0.00005 -0.00019 0.00028 -0.00008 -0.00007 -0.00010 -0.00009 0.00005 0.00009 -0.00007 0.00002 -0.00003 -0.00003 0.00002 -0.00010 0.00002 0.00003 0.00005 0.00002 -0.00001 -0.00026 0.00006 0.00010 0.00015 0.00002 -0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00008 -0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00059 -0.00061 0.00002 0.00021 0.00000 -0.00022 -0.00016 0.00015 0.00001 0.00053 -0.00054 0.00001 0.00005 0.00001 -0.00006 -0.00004 -0.00009 0.00013 0.00003 -0.00005 0.00002 0.00017 0.00007 -0.00023 0.00006 0.00005 -0.00017 -0.00001 0.00004 0.00003 0.00006 -0.00004 -0.00017 -0.00015 -0.00007 -0.00005 -0.00002 0.00002 -0.00012 -0.00007 -0.00031 -0.00034 0.00003 0.00000 0.00011 0.00000 -0.00020 -0.00032 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00011 -0.00005 -0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00003 0.00009 0.00000 -0.00002 -0.00001 0.00005 0.00005 -0.00018 -0.00016 -0.00010 -0.00009 -0.00004 -0.00002 -0.00005 -0.00003 0.00019 0.00016 0.00014 0.00011 -0.00007 -0.00004 -0.00009 -0.00006 0.00002 -0.00008 0.00004 -0.00006 -0.00007 -0.00013 -0.00010 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00002 0.00004 0.00003 0.00004 -0.00049 -0.00052 -0.00073 -0.00076 -0.00004 -0.00005 0.00019 0.00019 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00006 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00010 0.00004 0.00006 0.00000 0.00010 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00013 -0.00008 -0.00014 -0.00009 -0.00002 0.00001 0.00000 0.00002 0.00012 0.00015 0.00007 0.00010 0.00007 0.00005 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00006 -0.00004 -0.00004 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00050 0.00046 0.00048 0.00051 0.00047 0.00048 4.03101 4.06489 4.06477 2.37594 2.63033 1.88419 2.35799 2.37262 2.66907 2.68560 1.93383 2.68759 2.67128 1.93333 2.92518 2.92252 2.09493 2.09580 2.92545 2.08983 2.09422 2.92184 2.09893 2.09792 2.89395 2.09572 2.09182 2.91792 2.09582 2.09610 2.09293 2.08919 2.09106 2.69090 2.68791 2.68994 2.67087 2.68834 2.67158 2.85139 2.88375 2.09070 2.08802 2.07742 1.91466 2.17103 2.04483 2.04819 2.16923 2.04877 2.05012 2.00388 1.90613 1.88920 1.91223 1.89650 1.84951 1.99713 1.90284 1.91366 1.88068 1.89224 1.87322 1.96913 1.91150 1.92363 1.90721 1.89234 1.85652 1.95665 1.90341 1.93804 1.86198 1.93906 1.86017 1.97372 1.90391 1.90242 1.91218 1.91407 1.85365 2.13306 2.15888 1.99106 1.93807 1.94736 1.93799 1.88066 1.87555 1.88124 2.12103 2.09598 2.06488 2.08036 2.08286 2.11499 2.07501 2.08403 2.12415 2.12165 2.09532 2.06487 2.06907 2.10635 2.10765 2.07459 2.08454 2.12404 2.15590 1.94070 2.18658 2.13693 2.16772 1.97846 1.93130 1.94402 1.89822 1.88877 1.89651 1.90433 -0.00247 -3.14081 -0.02807 3.13367 -2.95460 0.20714 1.17506 -2.02211 -2.18197 0.90404 -1.17881 2.01936 2.15363 -0.93139 0.04405 -3.08415 2.99466 -0.13353 1.11577 -3.06040 -1.01431 -1.03953 1.06749 3.11358 -3.04558 -0.93856 1.10753 3.10140 0.97297 -1.06372 -1.02974 3.12501 1.08832 0.98354 -1.14489 3.10161 1.14673 -3.07845 -1.03375 -0.97252 1.08549 3.13019 -2.99473 -0.93672 1.10798 3.13154 -1.01919 0.99775 -1.02080 1.11165 3.12859 0.99582 3.12828 -1.13797 0.66564 -2.49644 -1.41685 1.70425 2.84556 -0.31653 -1.04244 -3.14084 1.04326 3.11293 1.01452 -1.08457 1.08483 -1.01357 -3.11266 0.13899 -3.11027 -2.94798 0.08595 0.04059 -3.10413 3.12838 -0.01635 -0.13636 2.94962 3.11305 -0.08416 3.08612 -0.07117 -0.05233 3.07358 -0.04696 3.09954 -3.13381 0.01270 -3.08245 0.05421 0.07485 -3.07168 1.58088 -1.55740 -1.57675 1.56816 -1.97567 2.20567 0.10629 1.15225 -0.94959 -3.04898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000608 0.000140 0.001469 0.000211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.427491e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 19 20 21 21 24 25 25 25 18 19 22 15 23 44 23 24 15 17 39 20 24 40 11 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 36 37 38 18 19 20 21 22 22 23 25 41 42 43 2.1331 2.1511 2.151 1.2573 1.3919 0.9971 1.2478 1.2555 1.4124 1.4212 1.0233 1.4222 1.4136 1.0231 1.5479 1.5465 1.1086 1.109 1.5481 1.1059 1.1082 1.5462 1.1107 1.1102 1.5314 1.109 1.1069 1.5441 1.1091 1.1092 1.1075 1.1055 1.1065 1.424 1.4224 1.4235 1.4134 1.4226 1.4137 1.5089 1.526 1.1063 1.1049 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 23 15 15 17 20 20 24 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 11 11 11 15 15 32 12 12 12 16 16 34 4 4 8 14 14 14 36 36 37 8 8 18 1 1 17 2 2 17 9 9 18 19 19 22 3 3 20 5 5 6 7 7 9 24 24 24 41 41 42 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 44 17 39 39 24 40 40 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 8 13 13 36 37 38 37 38 38 18 19 19 17 20 20 17 21 21 18 22 22 22 23 23 20 21 21 6 21 21 9 25 25 41 42 43 42 43 43 109.7004 124.391 117.1596 117.3528 124.2912 117.3833 117.4599 114.8134 109.214 108.2423 109.5625 108.6621 105.969 114.4268 109.0249 109.6453 107.7548 108.4176 107.3277 112.8221 109.5214 110.216 109.2749 108.4235 106.3707 112.1063 109.0555 111.0417 106.6849 111.1016 106.5811 113.0859 109.0858 109.0005 109.5598 109.6679 106.2063 122.2154 123.6949 114.079 111.0433 111.5757 111.0387 107.7536 107.4612 107.7869 121.5263 120.0903 118.3092 119.1942 119.3408 121.18 118.8892 119.4056 121.705 121.564 120.0516 118.3075 118.5489 120.6849 120.76 118.8663 119.4341 121.699 123.5238 111.1936 125.2823 122.4379 124.201 113.3562 110.6554 111.3841 108.7599 108.2166 108.6629 109.111 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 44 44 17 17 39 39 15 15 39 39 24 24 40 40 20 20 40 40 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 32 32 33 33 12 12 12 34 34 34 35 35 35 8 8 19 19 8 8 18 18 1 1 17 17 2 2 17 17 9 9 18 18 19 19 23 23 19 19 22 22 7 7 7 9 9 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 23 23 15 15 15 15 17 17 17 17 20 20 20 20 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 6 21 4 13 4 13 18 19 18 19 18 22 18 22 7 25 7 25 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 4 8 4 8 4 8 36 37 38 36 37 38 36 37 38 1 20 1 20 2 21 2 21 9 22 9 22 22 23 22 23 3 21 3 21 3 20 3 20 5 6 5 6 41 42 43 41 42 -0.1412 -179.9546 -1.6051 179.5461 -169.2829 11.8684 67.3246 -115.8608 -125.0194 51.7952 -67.5128 115.7304 123.4354 -53.3215 2.5263 -176.7056 171.5705 -7.6614 63.9249 -175.3525 -58.1197 -59.5646 61.158 178.3907 -174.5024 -53.7798 63.4529 177.697 55.7471 -60.947 -58.9995 179.0507 62.3565 56.3532 -65.5966 177.7092 65.7075 -176.3778 -59.2249 -55.7158 62.1988 179.3517 -171.58 -53.6653 63.4876 179.4252 -58.3943 57.168 -58.4861 63.6943 179.2566 57.0581 179.2386 -65.1991 38.133 -143.0377 -81.1828 97.6465 163.0324 -18.1383 -59.727 -179.9567 59.7745 178.358 58.1284 -62.1404 62.1565 -58.0731 -178.3419 7.9708 -178.2007 -168.8988 4.9297 2.3267 -177.8542 179.2428 -0.9381 -7.8194 168.9922 178.3609 -4.8275 176.8177 -4.0804 -3.0004 176.1014 -2.6919 177.5906 -179.5533 0.7292 -176.6079 3.108 4.291 -175.9931 90.5757 -89.2337 -90.3425 89.8481 -113.2263 126.3493 6.0624 65.99 -54.4345 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 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0.97346 0.83033 0.93764 1.06138 0.47207 0.62064 0.83081 0.02957 0.02156 0.02351 1.03750 0.96854 0.76458 1.01824 1.04343 0.38966 0.72624 0.80184 0.01608 0.03336 0.02543 1.13248 0.85916 0.97545 0.84504 1.25724 1.10186 1.03962 0.38508 0.33828 0.23314 1.13231 0.85942 0.95488 0.86630 1.25559 1.10457 1.11161 0.48658 0.29023 0.29097 1.13252 0.85915 0.97799 0.85474 1.01208 1.18759 1.18305 0.34025 0.30368 0.32342 1.13248 0.85920 0.97563 0.84312 1.19413 1.13311 1.07003 0.37064 0.38568 0.22385 1.15915 0.83102 0.82359 0.75445 0.98175 1.06013 1.08768 0.18430 0.28258 0.32569 1.15908 0.83111 0.81684 0.72981 1.02728 1.12251 0.99711 0.24660 0.37503 0.19405 1.17425 0.81421 0.72371 0.61486 0.92264 0.86969 0.88656 0.17455 0.06401 0.13383 1.17426 0.81423 0.72427 0.62258 0.88622 0.90735 0.88133 0.13297 0.16457 0.09703 1.17427 0.81422 0.72702 0.59326 0.90789 0.88384 0.88277 0.18020 0.06805 0.13710 1.17421 0.81411 0.72614 0.64662 0.86799 0.92928 0.90561 0.10301 0.21418 0.18085 1.17426 0.81425 0.72591 0.59359 0.91558 0.87416 0.88641 0.17443 0.06259 0.13972 1.17451 0.81404 0.79107 0.25925 0.87962 0.78435 0.83187 0.10751 0.11158 0.07344 1.17422 0.81432 0.72642 0.67549 0.91538 0.89381 0.91339 0.21271 0.16427 0.21335 1.17427 0.81394 0.76243 0.24540 0.86091 0.91727 0.83797 -0.13711 -0.55760 0.11967 1.17447 0.81371 0.73719 0.79516 0.92450 0.80648 0.82326 0.36878 0.04974 0.28485 1.17443 0.81376 0.73089 0.83002 0.84241 0.88005 0.84170 0.24054 0.22796 0.31831 1.17426 0.81396 0.76090 0.26285 0.87718 0.89733 0.84278 -0.17880 -0.36271 0.11002 1.17420 0.81384 0.76134 0.30655 0.91357 0.91243 0.83922 -0.53466 -0.06586 0.11493 1.17446 0.81372 0.73507 0.81488 0.82437 0.90990 0.82048 0.14077 0.30496 0.27937 1.17450 0.81376 0.80236 0.27265 0.74711 0.93531 0.81095 0.23182 0.16531 0.09556 1.17454 0.81415 0.79533 0.21524 0.85716 0.78819 0.84293 0.10262 0.12858 0.06865 1.17415 0.81425 0.72810 0.71344 0.89245 0.91729 0.95086 0.16257 0.19278 0.25769 0.51748 0.24868 0.51885 0.28549 0.51524 0.24705 0.51850 0.27969 0.51936 0.28450 0.52266 0.28506 0.51219 0.23185 0.52048 0.26161 0.51909 0.27919 0.51897 0.27119 0.51682 0.27395 0.51613 0.26310 0.51571 0.27117 0.49257 0.20627 0.49351 0.17022 0.50993 0.24685 0.51089 0.24803 0.50750 0.22354 0.47573 0.12791 0.5051 -1.0806 -4.1453 4.3135 -163.0879 -186.3389 -199.4527 -5.0930 2.6323 -19.9382 19.8719 -3.3791 -16.4929 -5.0930 2.6323 -19.9382 18.4921 38.8116 42.0636 26.1872 51.1575 -8.2543 66.5953 5.8338 52.5813 34.5017 -11915.8224 -5339.9292 -1139.5002 28.2068 99.4019 -15.4559 -240.1822 93.2563 60.1062 -2974.3719 -2382.7842 -1145.3211 -81.7089 -98.9828 42.6262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664.8956100000005 AuxInfo=1/0/N:16,25,14,12,10,11,13,24,15,21,22,19,18,20,17,23,3,2,1,9,8,7,4,5,6/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:44IIIO1OO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s4s8s13;s14;s8;s1s17;s2s17;s9s18;s19;s3s20s21;s5s6s21;s7s9;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s8;s9;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.141002 0.000000 6.143814 6.158222 0.000000 3.514931 4.759724 7.104030 0.000000 7.198653 3.698596 3.695417 6.450315 0.000000 7.151071 3.775997 3.790576 7.227313 2.326552 0.000000 3.509866 7.116047 4.762441 4.528110 6.463146 7.240131 0.000000 3.279551 3.241316 6.408891 2.338607 5.630395 5.700363 5.287260 0.000000 3.284170 6.410361 3.240488 5.287996 5.631654 5.705585 2.340638 4.965714 0.000000 6.649385 4.924069 9.632157 3.475244 7.693607 8.509762 7.909909 4.089233 8.489106 0.000000 5.759228 5.543239 9.713901 2.948841 8.323260 8.941411 7.451479 3.730027 8.080314 1.547929 0.000000 7.392849 4.558548 10.033514 4.582192 7.770768 8.323126 8.934758 4.438036 9.174595 1.546526 2.607126 0.000000 4.526324 4.852856 8.760495 2.462181 7.705947 8.002932 6.721232 2.470846 7.002378 2.602801 1.548088 3.204244 0.000000 8.531464 4.650209 10.325528 5.580429 7.596914 8.334860 9.684238 5.442113 9.910732 2.576300 3.977849 1.546168 4.634809 0.000000 3.516659 4.135737 7.303298 1.257295 6.461263 6.893909 5.314781 1.412412 5.590299 3.161745 2.554629 3.927402 1.531406 5.078341 0.000000 9.474696 4.967256 10.994047 6.829052 8.081287 8.528298 10.840163 6.257384 10.805984 3.958476 5.184896 2.578203 5.622457 1.544094 6.148798 0.000000 3.088867 3.099435 4.987886 2.887627 4.552830 4.635553 4.426860 1.421153 3.787328 5.154388 4.967780 5.537908 3.830746 6.305601 2.506417 7.097890 0.000000 2.133124 4.436272 4.435695 3.269604 5.069146 5.132346 3.270297 2.482673 2.483609 6.198416 5.793730 6.775369 4.630422 7.612943 3.243974 8.481954 1.423964 0.000000 4.411973 2.151055 4.426398 3.920561 3.265655 3.345070 5.142226 2.463691 4.259635 5.590360 5.765560 5.740962 4.789982 6.187196 3.566707 6.817449 1.422378 2.443737 0.000000 3.090662 4.988319 3.099234 4.423007 4.553146 4.639149 2.891036 3.785915 1.422202 7.362054 7.094471 7.928856 6.009212 8.603499 4.570387 9.441563 2.480476 1.423465 2.837664 0.000000 4.958117 3.100008 3.100677 4.960795 2.394312 2.451275 4.969735 3.767483 3.768568 6.876692 7.088711 7.066671 6.138340 7.374842 4.820162 7.967550 2.476647 2.840980 1.413359 2.477113 0.000000 4.413524 4.426362 2.150999 5.134134 3.264946 3.350380 3.927142 4.258391 2.464330 7.636280 7.639783 8.030978 6.628950 8.475569 5.198812 9.189525 2.837421 2.443499 2.430236 1.422623 1.413731 0.000000 6.456441 3.292250 3.295450 6.241626 1.391912 1.247793 6.252738 5.000773 5.002480 7.685885 8.127666 7.679693 7.279991 7.715512 6.060994 8.114721 3.856373 4.347741 2.539870 3.857426 1.508890 2.541135 0.000000 3.523178 7.307567 4.130704 5.317110 6.462301 6.899383 1.255531 5.591103 1.413598 8.698452 8.215334 9.588089 7.299891 10.353360 5.892275 11.397448 4.572881 3.245797 5.201245 2.507241 4.821490 3.566509 6.062810 0.000000 4.570726 8.751367 4.795574 6.742572 7.666221 7.973971 2.461501 7.015393 2.457108 10.168155 9.606949 11.079203 8.670380 11.873184 7.318399 12.913067 6.013129 4.637719 6.618360 3.818603 6.113520 4.760342 7.246568 1.526013 0.000000 6.241322 4.283251 8.693277 2.922699 6.717363 7.707384 7.123403 3.661075 7.722450 1.108585 2.180486 2.183763 2.846966 2.815341 2.822489 4.251048 4.491477 5.529322 4.815075 6.576800 6.015171 6.766477 6.803517 7.925977 9.419717 0.000000 7.511166 5.854940 10.446415 4.189386 8.420579 9.415156 8.527169 5.134134 9.317779 1.109046 2.168148 2.172415 3.532635 2.780514 4.104083 4.227998 6.140378 7.119385 6.551736 8.239530 7.780225 8.513721 8.545463 9.411712 10.863887 1.770718 0.000000 5.606010 6.152944 9.709806 2.659405 8.551637 9.348381 6.972098 4.105072 7.901683 2.176033 1.105889 3.539720 2.159560 4.748524 2.738329 6.082514 5.189045 5.801525 6.088241 7.048549 7.315596 7.703899 8.435737 7.847774 9.192096 2.510116 2.447206 0.000000 6.485221 6.360492 10.738931 3.975230 9.335299 9.842729 8.418418 4.576402 9.020942 2.185787 1.108212 2.848637 2.169971 4.271856 3.491903 5.317884 5.898749 6.715686 6.714240 8.060500 8.071074 8.639388 9.093260 9.160003 10.512017 3.097138 2.521603 1.783580 0.000000 7.958377 5.499050 11.016233 5.298004 8.833564 9.262871 9.753593 5.149051 10.001827 2.184811 2.829352 1.110704 3.529469 2.181304 4.579840 2.810993 6.368408 7.564249 6.673994 8.790588 8.034676 8.972712 8.677326 10.402802 11.866771 3.100451 2.540777 3.812518 2.619662 0.000000 6.812392 3.757619 9.369036 4.394712 7.203912 7.502692 8.575399 3.709994 8.555105 2.193356 2.879752 1.110171 2.894944 2.169812 3.514093 2.786091 4.814961 6.113958 4.979303 7.270648 6.336116 7.339400 6.951635 9.103033 10.585137 2.542218 3.098107 3.890110 3.222525 1.777984 0.000000 4.232089 5.768578 9.180414 2.893261 8.508961 8.685729 6.769810 3.006945 7.084717 3.540885 2.178880 4.173878 1.109008 5.659261 2.133148 6.600395 4.311972 4.842227 5.455822 6.256369 6.746903 7.063871 7.991083 7.306695 8.570440 3.860246 4.336546 2.495799 2.450957 4.306805 3.883668 0.000000 5.022027 4.460659 8.931716 3.336277 7.674550 7.730999 7.425882 2.545441 7.400902 2.872145 2.202828 2.894075 1.106942 4.328763 2.188864 5.050423 3.957003 4.944275 4.732408 6.306923 6.132296 6.784326 7.150726 7.880589 9.258732 3.214857 3.889786 3.092526 2.544238 3.131043 2.293332 1.776476 0.000000 9.210487 5.646201 11.102618 6.047078 8.357501 9.277499 10.195146 6.263923 10.631394 2.803193 4.243199 2.177629 5.201092 1.109059 5.707276 2.181947 7.137894 8.380696 7.079308 9.369909 8.237968 9.284397 8.592313 10.960081 12.473551 3.144023 2.548232 4.864189 4.432137 2.530117 3.085717 6.170469 5.049862 0.000000 8.224452 3.977312 9.463549 5.252532 6.612313 7.526474 9.054466 5.136600 9.269498 2.792234 4.258750 2.176630 4.778823 1.109207 4.877219 2.183451 5.785018 7.086588 5.506554 7.949613 6.588282 7.709514 6.846902 9.717473 11.243323 2.574237 3.084675 4.902585 4.797724 3.093373 2.526234 5.867761 4.570089 1.773987 0.000000 9.051452 4.257850 10.396116 6.727060 7.537376 7.732117 10.559744 5.788839 10.298695 4.282054 5.358350 2.846355 5.484434 2.199767 5.919782 1.107529 6.568348 7.981359 6.203511 8.909605 7.336259 8.601357 7.432854 11.006113 12.504979 4.469331 4.795070 6.320330 5.560675 3.176479 2.599740 6.453152 4.767846 3.109752 2.551589 0.000000 10.333164 5.428513 11.362822 7.609301 8.213612 8.777695 11.460975 7.097798 11.436197 4.775728 6.118426 3.541523 6.615342 2.204982 7.021674 1.105548 7.809036 9.198545 7.375821 10.056765 8.411661 9.681734 8.388113 12.029540 13.551114 4.939496 4.909257 6.942412 6.297235 3.826312 3.803297 7.624885 6.091849 2.530988 2.532383 1.787615 0.000000 9.960188 5.855498 11.915461 7.366508 9.115281 9.454620 11.557164 6.814038 11.545964 4.287770 5.344533 2.846233 5.857212 2.198961 6.623321 1.106540 7.792404 9.155577 7.641389 10.203555 8.855481 10.044708 9.074938 12.122552 13.627058 4.820638 4.465097 6.288788 5.245275 2.626766 3.148867 6.730227 5.231586 2.549188 3.109955 1.785080 1.787196 0.000000 3.960502 3.028715 6.934177 3.219524 5.932841 5.708008 6.242363 1.023340 5.693182 4.189093 3.890239 4.186821 2.562023 5.210500 2.088463 5.805804 2.098412 3.242485 2.782155 4.479907 4.133142 4.805461 5.194009 6.448853 7.834190 3.940028 5.289574 4.499114 4.574103 4.800499 3.282759 3.117944 2.184172 6.128437 5.024066 5.219659 6.691438 6.295346 0.000000 3.949351 6.933274 3.050798 6.237700 5.945916 5.721111 3.224528 5.684530 1.023074 9.373116 8.963578 9.971850 7.810906 10.694014 6.439843 11.504887 4.475222 3.235563 4.805451 2.099472 4.139082 2.791439 5.204114 2.092539 2.543178 8.618892 10.237611 8.837405 9.879781 10.789674 9.287074 7.865651 8.125651 11.461848 10.048090 10.929427 12.125254 12.248565 6.306509 0.000000 5.459881 9.025913 4.321120 7.484864 7.497656 7.804818 3.142102 7.641963 2.792235 10.837533 10.392152 11.695770 9.458927 12.387836 8.048913 13.385801 6.508301 5.195351 6.902589 4.132045 6.182639 4.782303 7.134955 2.178030 1.106350 10.024259 11.538715 10.012112 11.337213 12.536834 11.178442 9.442113 9.996957 13.007891 11.687726 12.947256 13.962083 14.156265 8.434718 2.614183 0.000000 4.424804 9.061338 5.269396 7.095703 8.236563 8.259845 3.216297 7.155171 2.717752 10.525311 9.850753 11.375682 8.797556 12.262467 7.533606 13.244626 6.223523 4.805681 6.918210 4.104075 6.478838 5.139835 7.649750 2.186132 1.104928 9.852952 11.276877 9.488488 10.691838 12.102982 10.817338 8.592405 9.329631 12.910325 11.696629 12.783117 13.939127 13.907724 7.893809 2.561061 1.791415 0.000000 5.015101 9.438569 5.695427 6.952697 8.392740 8.894812 2.587630 7.552111 3.378088 10.401173 9.793818 11.430504 8.976974 12.243171 7.664809 13.371278 6.657026 5.306153 7.345539 4.638505 6.928119 5.622486 8.087350 2.148549 1.099323 9.668721 11.011867 9.264187 10.681808 12.197382 11.026066 8.829023 9.667311 12.764162 11.629912 13.040711 14.012381 14.066260 8.429777 3.612546 1.791902 1.795757 0.000000 8.155815 4.233902 4.233647 7.389991 0.997075 2.419297 7.403868 6.501306 6.503426 8.398308 9.123651 8.358628 8.541479 8.040971 7.357990 8.388891 5.470585 6.022915 4.127669 5.471550 3.266575 4.128008 1.966537 7.359927 8.499443 7.441110 9.097435 9.399194 10.111592 9.413826 7.794942 9.378069 8.440989 8.796792 7.041535 7.823654 8.410304 9.443201 6.717104 6.732051 8.250238 9.065720 9.243723 0.000000 0.1211264 0.0741699 0.0496399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 279 279 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17205 NPrTT= 85203 LenC2= 14332 LenP2D= 43424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 2.92D-04 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1063.88113360762 -1062.69089110270 1.190242504914 -1063.77619687455 -1.085305771850 -1064.24329271508 -0.467095840521 -1064.41564919534 -0.172356480266 -1064.44851293820 -0.032863742863 -1064.45643679714 -0.007923858933 -1064.45885780006 -0.002421002920 -1064.45901962152 -0.000161821460 -1064.45903608473 -0.000016463210 -1064.45903921627 -0.000003131542 -1064.45904011642 -0.000000900149 -1064.45904020510 -0.000000088685 -1064.45904023275 -0.000000027645 -1064.45904023904 -0.000000006294 -1064.45904023958 -0.000000000534 -1064.45904023956 0.000000000012 -1064.45904023963 -0.000000000063 -1064.45904024 18 1.037030651484e+03 -6.598249303062e+03 2.432705883182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=915275912. IVT= 276173 IEndB= 276173 NGot= 939524096 MDV= 36696583 LenX= 36696583 LenY= 36611461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.98740233e-01 -4.25130231e-01 -1.63088327e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008262709 0.001694994 -0.004435608 0.004685222 -0.004151806 0.000154205 -0.003461217 -0.000487660 0.000803356 -0.023677000 0.012823088 0.036772519 0.006475063 0.009363503 0.025285718 -0.007066022 -0.021688006 -0.025056111 0.029575115 -0.010285816 0.034745167 -0.010639805 -0.015650967 -0.002597418 -0.009607221 0.001764866 -0.006293663 0.001042325 0.001549946 -0.005095522 0.000352209 0.004823319 0.005138903 -0.001350168 0.003269743 0.009773941 0.003922364 -0.001042061 -0.001558918 0.000132135 -0.001509583 -0.005712242 0.032374389 -0.003026753 -0.022821918 0.003251887 -0.004991201 0.003454723 0.026388585 0.016871496 -0.001494298 0.001030642 0.014947019 -0.000400041 0.000753072 -0.009157502 -0.000847155 -0.007463363 0.008598095 0.010659589 0.002229222 0.001191361 0.000625961 -0.006047471 -0.007934199 0.002068889 -0.000838599 -0.006325242 0.001613001 -0.021584282 0.010409689 -0.023535692 -0.004884987 0.004369630 -0.002575815 -0.005992612 -0.000834074 0.003719029 0.004694170 0.002295778 0.005109594 -0.003873548 0.004710389 0.001510404 0.005934180 0.001768616 -0.004786927 0.006398662 0.001628042 -0.005470795 -0.005070511 -0.005001755 -0.005719373 -0.001464317 0.005277630 -0.005858445 0.002507923 -0.005559237 -0.006401038 0.003896700 0.004621968 0.005153089 -0.006151986 0.000152008 0.005203870 -0.004464622 -0.004157656 -0.004927514 0.003081819 -0.006850520 0.003322842 0.005702272 0.000434433 -0.004752473 0.004703659 0.000895293 -0.006912265 -0.005273901 0.004869570 -0.002379680 -0.007990074 -0.002778097 -0.002797193 -0.001894428 0.004673076 -0.006683152 -0.000408232 0.000708979 0.003289994 -0.001664539 -0.012280397 0.000708465 0.036772519 0.009854521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.48233358218 -1064.48233343291 0.000000149269 -1064.48233363603 -0.000000203116 -1064.48233364531 -0.000000009287 -1064.48233365133 -0.000000006014 -1064.48233365176 -0.000000000432 -1064.48233365178 -0.000000000021 -1064.48233365177 0.000000000008 -1064.48233365 8 1.035567567154e+03 -6.554276016506e+03 2.411815352988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=915275912. IVT= 276173 IEndB= 276173 NGot= 939524096 MDV= 36696583 LenX= 36696583 LenY= 36611461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830996 -18.791529 -18.745649 -18.742913 -14.049490 -14.049229 -10.066434 -10.017156 -10.012099 -9.994110 -9.993710 -9.991259 -9.991180 -9.985413 -9.971024 -9.912857 -9.910567 -9.894622 -9.888867 -9.887948 -9.885466 -9.881969 -1.039938 -0.962382 -0.960365 -0.960075 -0.884514 -0.873167 -0.818080 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0.193385 0.197485 0.200735 0.203063 0.207938 0.219540 0.220852 0.227288 0.229433 0.236501 0.240042 0.241794 0.246260 0.249894 0.254526 0.267362 0.271513 0.274229 0.276999 0.285574 0.296053 0.298175 0.306709 0.312005 0.317818 0.320954 0.322999 0.332996 0.335460 0.347771 0.349860 0.351418 0.359779 0.367783 0.371628 0.375186 0.377976 0.381754 0.391162 0.391335 0.410426 0.416407 0.419435 0.426720 0.435168 0.436113 0.444395 0.452737 0.459762 0.469951 0.470355 0.474107 0.488145 0.496780 0.503521 0.503952 0.516957 0.522254 0.527933 0.533910 0.546076 0.553701 0.563206 0.581064 0.581643 0.598904 0.607971 0.625227 0.632858 0.640121 0.642720 0.657080 0.668154 0.693203 0.709877 0.729139 0.747213 0.763182 0.767632 0.777230 0.797120 0.807105 0.815709 0.818803 0.825201 0.841068 0.844349 0.862218 0.869565 0.872899 0.885106 0.892375 0.902680 0.909031 0.923595 0.933818 0.949489 0.972780 0.979381 0.995964 1.014168 1.021497 1.026045 1.039907 1.046206 1.052231 1.058912 1.070369 1.086047 1.092629 1.100993 1.110400 1.116070 1.142557 1.148711 1.152613 1.167103 1.194690 1.203208 1.223534 1.248219 1.260777 1.310999 1.317049 1.327742 1.355452 1.374791 1.440414 1.466326 1.522789 1.583616 1.640619 1.674041 1.741733 12.910527 13.842075 14.234778 22.248701 22.405977 22.438208 22.479977 22.503322 22.521444 22.550450 22.580408 22.604714 22.625610 22.645102 22.656224 22.665137 22.668846 22.682633 22.804787 31.490890 31.523979 41.428961 41.497706 41.547676 41.574474 29.115907 29.116859 29.116985 29.116658 22.044842 22.044525 15.956102 15.958864 15.957835 15.956099 15.955977 15.955748 15.955716 15.955805 15.952786 15.956000 15.954843 15.958368 15.958848 15.958360 15.958080 15.957666 2.515610 2.460366 2.850484 2.460038 1.971544 2.101140 1.683952 1.517715 1.454754 1.341149 1.357921 1.290556 1.099785 0.587575 1.306525 1.334170 1.554072 1.416238 1.489363 1.482472 1.562389 1.694786 1.438068 1.447249 1.285134 1.373830 1.643543 1.537245 1.390851 2.250444 1.575198 0.963433 1.080468 1.154002 1.110564 1.573399 1.140095 1.136354 1.240093 1.191935 1.519442 2.026992 1.700915 1.531679 1.568183 1.323249 1.367731 1.414088 1.193257 1.304825 1.340266 1.093194 1.308793 2.033966 1.136015 1.207760 1.070292 1.342451 0.913250 1.011086 2.066621 0.977223 0.825613 1.619183 0.713236 1.188106 1.581982 2.232075 2.244932 1.298217 1.977683 1.594905 1.558171 1.646474 1.321713 2.102930 2.098261 0.789931 0.666234 1.054680 0.746570 0.620436 0.347106 0.368202 0.391604 0.356447 0.601581 1.303730 1.170183 1.050384 1.126762 1.023261 1.372666 1.189447 1.393961 1.743860 1.538442 1.486875 1.193845 1.129551 1.306082 1.258901 1.291751 1.393472 1.396950 1.285633 1.310560 1.085256 1.506390 1.208946 1.418559 1.385804 1.570089 1.294211 1.332254 2.027084 1.617430 1.935913 1.589885 1.464056 1.412977 1.283994 1.212663 1.182892 1.291086 1.622719 1.324436 1.426605 1.435738 1.357529 1.414741 1.568711 1.544845 1.439979 1.485551 1.456296 1.655196 1.392775 1.732673 2.179147 2.078236 1.925490 1.761640 1.723369 1.903051 2.025188 2.827723 2.483836 2.349821 1.794675 1.872153 2.257416 2.122999 1.858519 2.107911 2.057575 1.611898 2.380394 1.684158 2.286681 1.900843 2.343476 2.493524 3.043820 2.631946 2.509245 2.014716 2.259289 2.368728 2.159744 2.905090 2.303861 2.131880 2.152596 2.081498 2.439427 2.251178 2.428628 2.261524 2.089051 2.269027 2.106895 2.055614 1.996198 2.114494 2.034996 2.008249 2.636234 2.202919 2.303288 2.471396 2.492898 2.035349 2.122514 2.768396 2.590894 2.716926 2.518486 2.552830 2.922340 2.652596 2.366845 2.556527 2.592488 2.859381 2.874605 2.832269 2.936910 2.459217 2.658569 2.909607 2.869216 2.752530 2.765158 2.673136 2.737136 2.673664 2.761418 2.734032 2.607900 2.730784 2.637750 2.752744 2.695799 2.669852 2.633846 2.650285 2.535321 2.786054 2.602681 2.640040 2.654433 2.399349 2.489233 2.283549 2.210768 2.732713 3.729651 2.993444 3.951017 4.781352 5.168709 5.102972 5.175024 2.863191 2.968127 3.044022 57.391402 57.403320 57.406964 57.388722 57.413893 57.377236 57.363336 57.408794 57.386108 57.398129 57.367930 57.381974 57.355311 57.379569 57.369572 57.378693 80.071962 80.072899 105.853385 105.843200 105.842826 105.841378 1.035567567154D+03 PT135734.200S 2017-05-13T04:48:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 I I I O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.175391 0.160591 0.175083 -0.167337 -0.352459 -0.174469 -0.187868 -0.490325 -0.499420 -0.378313 -0.404792 -0.368612 -0.561988 -0.360891 0.172754 -0.703360 0.962849 -0.778122 -0.900067 0.802225 0.764442 -0.817999 -0.049347 0.212600 -0.803591 0.233832 0.195652 0.237710 0.201817 0.196142 0.192282 0.255951 0.217906 0.201719 0.209840 0.209227 0.220773 0.213126 0.301153 0.336273 0.243214 0.241082 0.268964 0.396360 0.00000 -14.04923 -10.06643 -10.01716 -10.01210 -9.99411 -9.99371 -9.99126 -9.99118 -9.98541 -9.97102 -9.91286 -9.91057 -9.89462 -9.88887 -9.88795 -9.88547 -9.88197 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0.21954 0.22085 0.22729 0.22943 0.23650 0.24004 0.24179 0.24626 0.24989 0.25453 0.26736 0.27151 0.27423 0.27700 0.28557 0.29605 0.29817 0.30671 0.31200 0.31782 0.32095 0.32300 0.33300 0.33546 0.34777 0.34986 0.35142 0.35978 0.36778 0.37163 0.37519 0.37798 0.38175 0.39116 0.39133 0.41043 0.41641 0.41943 0.42672 0.43517 0.43611 0.44440 0.45274 0.45976 0.46995 0.47035 0.47411 0.48814 0.49678 0.50352 0.50395 0.51696 0.52225 0.52793 0.53391 0.54608 0.55370 0.56321 0.58106 0.58164 0.59890 0.60797 0.62523 0.63286 0.64012 0.64272 0.65708 0.66815 0.69320 0.70988 0.72914 0.74721 0.76318 0.76763 0.77723 0.79712 0.80711 0.81571 0.81880 0.82520 0.84107 0.84435 0.86222 0.86956 0.87290 0.88511 0.89237 0.90268 0.90903 0.92360 0.93382 0.94949 0.97278 0.97938 0.99596 1.01417 1.02150 1.02605 1.03991 1.04621 1.05223 1.05891 1.07037 1.08605 1.09263 1.10099 1.11040 1.11607 1.14256 1.14871 1.15261 1.16710 1.19469 1.20321 1.22353 1.24822 1.26078 1.31100 1.31705 1.32774 1.35545 1.37479 1.44041 1.46633 1.52279 1.58362 1.64062 1.67404 1.74173 12.91053 13.84208 14.23478 22.24870 22.40598 22.43821 22.47998 22.50332 22.52144 22.55045 22.58041 22.60471 22.62561 22.64510 22.65622 22.66514 22.66885 22.68263 22.80479 31.49089 31.52398 41.42896 41.49771 41.54768 41.57447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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0.23417 0.15740 0.08706 1.17462 0.81414 0.79615 0.24923 0.88754 0.78986 0.77724 0.05990 0.11588 0.11108 1.17418 0.81430 0.72477 0.72698 0.87138 0.93005 0.93955 0.15700 0.22399 0.22601 0.51273 0.26606 0.51371 0.29256 0.51062 0.24935 0.51371 0.28864 0.51353 0.29658 0.51646 0.29492 0.50674 0.24488 0.51477 0.27226 0.51385 0.28823 0.51400 0.28015 0.51159 0.28041 0.51123 0.27043 0.51084 0.27718 0.48927 0.19357 0.49007 0.18489 0.50427 0.25076 0.50544 0.25325 0.50455 0.22570 0.47051 0.13627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 I I I O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.161584 0.142253 0.160615 -0.195836 -0.362670 -0.178202 -0.198637 -0.521735 -0.508098 -0.363589 -0.398987 -0.357508 -0.538842 -0.352941 0.223317 -0.696632 0.848625 -0.708830 -0.814863 0.837613 0.693817 -0.811224 -0.021444 0.224375 -0.788197 0.221206 0.193730 0.240028 0.197650 0.189890 0.188625 0.248380 0.212967 0.197916 0.205857 0.208000 0.218334 0.211989 0.317165 0.325043 0.244975 0.241310 0.269756 0.393214 0.00000 -2.30446416e-01 -6.12512566e-01 -1.37090442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5857 -1.5569 -3.4845 3.8612 -152.7420 -192.5434 -195.5559 -2.9439 -0.5438 -21.2088 27.5384 -12.2630 -15.2754 -2.9439 -0.5438 -21.2088 -27.5430 25.9394 43.3398 36.1376 60.7204 7.7807 51.4642 8.9021 43.6931 29.4476 -11827.6066 -5616.8562 -1105.4416 68.5857 -36.8147 133.0280 -118.3796 -52.1532 270.0246 -2991.0981 -2363.8914 -1134.8691 -3.9939 -97.6667 82.1532 0 -1064.4823337 4.659E-9 1.715E-4 20.4741624,-9.1172412,-11.3569211,-2.1886848,-0.404318,-15.7682135 C01 [X(C16H19I3N2O4)] -0.2304464 -0.6125126 -1.3709044 @ -0.000073028 0.000037423 -0.000176309 0.000063534 0.000051753 0.000009555 0.000012260 -0.000025415 -0.000134367 -0.000096687 0.000231493 0.000103099 -0.000040943 -0.000073353 0.000201915 -0.000186983 -0.000351636 -0.000332752 0.000224458 0.000199926 0.000147625 0.000047454 -0.000345078 -0.000192043 0.000622061 0.000634305 0.000087677 0.000102986 -0.000087336 0.000015825 -0.000150077 0.000039638 -0.000058026 -0.000019851 -0.000002772 -0.000007982 -0.000065879 0.000127423 -0.000029172 0.000016577 -0.000030874 0.000036352 0.000258629 -0.000240385 0.000073713 -0.000011382 0.000020380 0.000006661 0.000186599 0.000130763 -0.000059914 0.000160743 0.000284054 -0.000100546 0.000279385 -0.000086976 -0.000029367 -0.000513466 0.000029187 0.000054588 -0.000285983 0.000034495 0.000077092 -0.000079768 0.000128707 0.000090012 0.000245172 0.000312401 0.000216196 -0.000548788 -0.000740475 0.000165186 0.000224510 -0.000140176 0.000005180 -0.000010926 -0.000030381 -0.000017161 -0.000005851 -0.000013191 -0.000014130 -0.000002346 -0.000048612 -0.000016587 0.000016801 0.000041741 -0.000033348 -0.000022463 0.000005823 0.000008418 0.000023859 0.000004237 0.000041819 0.000047240 0.000002075 -0.000047740 -0.000068375 0.000037549 0.000033047 -0.000000482 -0.000009062 0.000002074 -0.000000461 -0.000003196 -0.000011624 -0.000005858 -0.000002577 0.000020086 0.000000495 0.000008624 0.000015372 -0.000002628 -0.000000383 0.000011180 0.000022354 -0.000015088 0.000029591 -0.000420532 -0.000239136 0.000088595 -0.000006253 0.000012538 -0.000041777 -0.000041768 0.000116714 -0.000222527 0.000086912 -0.000099120 0.000001436 0.000018749 0.000093977 -0.000016921 664.8956100000005 AuxInfo=1/0/N:16,25,14,12,10,11,13,24,15,21,22,19,18,20,17,23,3,2,1,9,8,7,4,5,6/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:44IIIO1OO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s4s8s13;s14;s8;s1s17;s2s17;s9s18;s19;s3s20s21;s5s6s21;s7s9;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s8;s9;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000048848 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H19I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 664.8956100000005 0 1 AuxInfo=1/0/N:16,25,14,12,10,11,13,24,15,21,22,19,18,20,17,23,3,2,1,9,8,7,4,5,6/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:44IIIO1OO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s4s8s13;s14;s8;s1s17;s2s17;s9s18;s19;s3s20s21;s5s6s21;s7s9;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s8;s9;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4587.inp" -scrdir="/scratch/" chk=000048848-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000769 0.000183 0.137867 0.026057 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.869407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2042.4108005078 291 661 291 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664.8956100000005 AuxInfo=1/0/N:16,25,14,12,10,11,13,24,15,21,22,19,18,20,17,23,3,2,1,9,8,7,4,5,6/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:44IIIO1OO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s4s8s13;s14;s8;s1s17;s2s17;s9s18;s19;s3s20s21;s5s6s21;s7s9;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s8;s9;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.141001 0.000000 6.143813 6.158222 0.000000 3.514931 4.759724 7.104030 0.000000 7.198653 3.698595 3.695418 6.450315 0.000000 7.151071 3.775997 3.790576 7.227312 2.326552 0.000000 3.509866 7.116047 4.762441 4.528110 6.463147 7.240131 0.000000 3.279550 3.241316 6.408891 2.338607 5.630395 5.700362 5.287260 0.000000 3.284170 6.410360 3.240488 5.287996 5.631655 5.705585 2.340638 4.965714 0.000000 6.649385 4.924070 9.632158 3.475244 7.693607 8.509762 7.909909 4.089233 8.489106 0.000000 5.759228 5.543239 9.713901 2.948841 8.323260 8.941410 7.451478 3.730026 8.080314 1.547930 0.000000 7.392849 4.558548 10.033514 4.582192 7.770768 8.323126 8.934759 4.438036 9.174595 1.546527 2.607127 0.000000 4.526324 4.852856 8.760495 2.462181 7.705947 8.002932 6.721231 2.470846 7.002377 2.602801 1.548088 3.204245 0.000000 8.531464 4.650208 10.325527 5.580428 7.596913 8.334859 9.684238 5.442112 9.910731 2.576301 3.977849 1.546167 4.634809 0.000000 3.516658 4.135737 7.303298 1.257295 6.461263 6.893909 5.314781 1.412412 5.590298 3.161745 2.554629 3.927402 1.531405 5.078341 0.000000 9.474696 4.967257 10.994047 6.829052 8.081287 8.528298 10.840163 6.257384 10.805984 3.958476 5.184896 2.578203 5.622457 1.544094 6.148798 0.000000 3.088866 3.099435 4.987885 2.887627 4.552830 4.635553 4.426860 1.421154 3.787327 5.154389 4.967781 5.537909 3.830746 6.305602 2.506417 7.097890 0.000000 2.133124 4.436272 4.435695 3.269605 5.069147 5.132345 3.270296 2.482674 2.483608 6.198416 5.793730 6.775370 4.630422 7.612943 3.243975 8.481955 1.423963 0.000000 4.411972 2.151055 4.426399 3.920561 3.265655 3.345070 5.142226 2.463690 4.259635 5.590360 5.765559 5.740962 4.789981 6.187196 3.566707 6.817449 1.422378 2.443737 0.000000 3.090662 4.988319 3.099233 4.423007 4.553147 4.639148 2.891036 3.785915 1.422202 7.362055 7.094471 7.928857 6.009211 8.603498 4.570387 9.441564 2.480476 1.423465 2.837664 0.000000 4.958117 3.100007 3.100677 4.960795 2.394313 2.451275 4.969735 3.767483 3.768568 6.876692 7.088711 7.066671 6.138340 7.374842 4.820162 7.967551 2.476647 2.840980 1.413359 2.477114 0.000000 4.413524 4.426362 2.150999 5.134134 3.264947 3.350380 3.927142 4.258391 2.464330 7.636280 7.639783 8.030979 6.628950 8.475569 5.198813 9.189526 2.837421 2.443499 2.430237 1.422622 1.413732 0.000000 6.456440 3.292250 3.295450 6.241626 1.391913 1.247794 6.252738 5.000773 5.002480 7.685885 8.127665 7.679693 7.279991 7.715511 6.060994 8.114721 3.856373 4.347741 2.539870 3.857426 1.508890 2.541136 0.000000 3.523178 7.307567 4.130703 5.317109 6.462301 6.899383 1.255531 5.591103 1.413598 8.698452 8.215333 9.588089 7.299891 10.353360 5.892274 11.397448 4.572880 3.245796 5.201245 2.507241 4.821490 3.566508 6.062810 0.000000 4.570726 8.751367 4.795573 6.742572 7.666221 7.973971 2.461500 7.015393 2.457108 10.168155 9.606949 11.079204 8.670380 11.873183 7.318399 12.913067 6.013128 4.637718 6.618359 3.818602 6.113520 4.760341 7.246567 1.526013 0.000000 6.241322 4.283251 8.693277 2.922700 6.717363 7.707383 7.123403 3.661075 7.722450 1.108586 2.180486 2.183763 2.846966 2.815341 2.822489 4.251048 4.491478 5.529323 4.815075 6.576800 6.015171 6.766477 6.803517 7.925977 9.419717 0.000000 7.511166 5.854940 10.446416 4.189386 8.420579 9.415156 8.527169 5.134134 9.317779 1.109046 2.168149 2.172416 3.532636 2.780514 4.104083 4.227997 6.140379 7.119386 6.551736 8.239531 7.780225 8.513721 8.545463 9.411712 10.863887 1.770718 0.000000 5.606009 6.152943 9.709806 2.659404 8.551636 9.348380 6.972098 4.105071 7.901682 2.176033 1.105888 3.539721 2.159560 4.748523 2.738329 6.082513 5.189045 5.801525 6.088241 7.048549 7.315595 7.703899 8.435737 7.847774 9.192095 2.510116 2.447206 0.000000 6.485220 6.360492 10.738930 3.975230 9.335298 9.842728 8.418418 4.576402 9.020942 2.185787 1.108212 2.848637 2.169971 4.271856 3.491902 5.317884 5.898749 6.715686 6.714240 8.060500 8.071073 8.639388 9.093259 9.160003 10.512017 3.097138 2.521603 1.783580 0.000000 7.958377 5.499050 11.016233 5.298004 8.833563 9.262870 9.753593 5.149051 10.001826 2.184810 2.829352 1.110704 3.529469 2.181304 4.579839 2.810993 6.368408 7.564249 6.673994 8.790588 8.034675 8.972712 8.677325 10.402801 11.866770 3.100450 2.540777 3.812517 2.619661 0.000000 6.812391 3.757619 9.369035 4.394712 7.203911 7.502691 8.575399 3.709993 8.555105 2.193357 2.879753 1.110172 2.894945 2.169812 3.514093 2.786092 4.814961 6.113958 4.979302 7.270648 6.336115 7.339400 6.951635 9.103032 10.585136 2.542218 3.098107 3.890110 3.222525 1.777985 0.000000 4.232089 5.768578 9.180413 2.893261 8.508961 8.685729 6.769810 3.006945 7.084716 3.540885 2.178880 4.173879 1.109008 5.659261 2.133148 6.600396 4.311972 4.842227 5.455822 6.256369 6.746903 7.063871 7.991083 7.306695 8.570439 3.860247 4.336547 2.495799 2.450957 4.306805 3.883669 0.000000 5.022027 4.460659 8.931716 3.336278 7.674550 7.730998 7.425882 2.545441 7.400901 2.872146 2.202829 2.894076 1.106943 4.328763 2.188865 5.050424 3.957004 4.944275 4.732408 6.306923 6.132295 6.784326 7.150725 7.880588 9.258732 3.214857 3.889787 3.092527 2.544238 3.131043 2.293332 1.776477 0.000000 9.210487 5.646201 11.102617 6.047078 8.357500 9.277499 10.195146 6.263922 10.631393 2.803193 4.243199 2.177628 5.201092 1.109059 5.707276 2.181947 7.137895 8.380696 7.079308 9.369909 8.237968 9.284397 8.592313 10.960080 12.473551 3.144023 2.548231 4.864188 4.432137 2.530117 3.085717 6.170469 5.049862 0.000000 8.224451 3.977312 9.463550 5.252532 6.612313 7.526473 9.054466 5.136599 9.269498 2.792234 4.258750 2.176630 4.778824 1.109207 4.877219 2.183452 5.785019 7.086589 5.506554 7.949613 6.588282 7.709515 6.846902 9.717473 11.243323 2.574236 3.084675 4.902585 4.797724 3.093373 2.526234 5.867761 4.570089 1.773987 0.000000 9.051452 4.257850 10.396116 6.727060 7.537376 7.732117 10.559744 5.788839 10.298695 4.282055 5.358350 2.846354 5.484434 2.199766 5.919782 1.107529 6.568348 7.981360 6.203511 8.909605 7.336259 8.601358 7.432854 11.006113 12.504979 4.469330 4.795069 6.320329 5.560674 3.176479 2.599739 6.453153 4.767846 3.109752 2.551590 0.000000 10.333163 5.428513 11.362822 7.609301 8.213612 8.777694 11.460975 7.097798 11.436197 4.775728 6.118426 3.541523 6.615342 2.204982 7.021674 1.105547 7.809037 9.198545 7.375821 10.056765 8.411660 9.681735 8.388113 12.029540 13.551114 4.939496 4.909257 6.942412 6.297235 3.826312 3.803297 7.624885 6.091849 2.530988 2.532383 1.787615 0.000000 9.960188 5.855498 11.915461 7.366507 9.115280 9.454619 11.557164 6.814038 11.545964 4.287770 5.344533 2.846232 5.857212 2.198961 6.623321 1.106540 7.792404 9.155577 7.641388 10.203555 8.855481 10.044708 9.074938 12.122552 13.627057 4.820637 4.465096 6.288787 5.245275 2.626766 3.148866 6.730226 5.231586 2.549187 3.109955 1.785080 1.787196 0.000000 3.960501 3.028715 6.934177 3.219524 5.932841 5.708008 6.242363 1.023340 5.693182 4.189093 3.890239 4.186821 2.562023 5.210499 2.088463 5.805804 2.098412 3.242485 2.782154 4.479908 4.133142 4.805462 5.194008 6.448853 7.834190 3.940028 5.289574 4.499114 4.574103 4.800499 3.282758 3.117945 2.184172 6.128437 5.024067 5.219659 6.691438 6.295346 0.000000 3.949351 6.933273 3.050797 6.237700 5.945915 5.721110 3.224527 5.684530 1.023074 9.373116 8.963578 9.971850 7.810906 10.694014 6.439843 11.504887 4.475222 3.235562 4.805450 2.099471 4.139081 2.791438 5.204113 2.092539 2.543178 8.618892 10.237611 8.837405 9.879781 10.789673 9.287074 7.865651 8.125651 11.461847 10.048089 10.929427 12.125253 12.248564 6.306509 0.000000 5.459881 9.025913 4.321120 7.484863 7.497656 7.804818 3.142102 7.641963 2.792235 10.837533 10.392152 11.695770 9.458926 12.387836 8.048913 13.385801 6.508300 5.195351 6.902589 4.132045 6.182639 4.782303 7.134954 2.178030 1.106350 10.024259 11.538715 10.012112 11.337213 12.536833 11.178441 9.442113 9.996957 13.007891 11.687726 12.947256 13.962083 14.156264 8.434718 2.614183 0.000000 4.424804 9.061338 5.269396 7.095702 8.236563 8.259845 3.216296 7.155171 2.717752 10.525311 9.850753 11.375682 8.797555 12.262467 7.533606 13.244626 6.223522 4.805681 6.918210 4.104075 6.478838 5.139835 7.649750 2.186132 1.104928 9.852952 11.276877 9.488488 10.691838 12.102981 10.817337 8.592405 9.329631 12.910325 11.696629 12.783117 13.939127 13.907724 7.893809 2.561062 1.791416 0.000000 5.015101 9.438568 5.695426 6.952697 8.392739 8.894811 2.587630 7.552110 3.378087 10.401173 9.793817 11.430504 8.976973 12.243170 7.664808 13.371278 6.657026 5.306153 7.345538 4.638504 6.928119 5.622485 8.087349 2.148548 1.099323 9.668721 11.011867 9.264187 10.681808 12.197381 11.026065 8.829022 9.667310 12.764162 11.629912 13.040711 14.012381 14.066259 8.429776 3.612545 1.791901 1.795757 0.000000 8.155815 4.233901 4.233648 7.389991 0.997075 2.419298 7.403869 6.501306 6.503426 8.398308 9.123651 8.358628 8.541479 8.040970 7.357990 8.388891 5.470585 6.022915 4.127669 5.471550 3.266575 4.128008 1.966538 7.359927 8.499443 7.441110 9.097434 9.399194 10.111591 9.413826 7.794942 9.378069 8.440989 8.796792 7.041535 7.823654 8.410304 9.443201 6.717104 6.732051 8.250239 9.065720 9.243722 0.000000 C16H19I3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664.8956100000005 AuxInfo=1/0/N:16,25,14,12,10,11,13,24,15,21,22,19,18,20,17,23,3,2,1,9,8,7,4,5,6/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:44IIIO1OO1O1NNCCCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s12;s4s8s13;s14;s8;s1s17;s2s17;s9s18;s19;s3s20s21;s5s6s21;s7s9;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s8;s9;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1211264 0.0741699 0.0496399 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17205 NPrTT= 85203 LenC2= 14332 LenP2D= 43424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 291 RedAO= T EigKep= 2.92D-04 NBF= 291 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 291 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1063.91965170317 -1062.56742297313 1.352228730042 -1063.73789923075 -1.170476257623 -1064.27148783373 -0.533588602976 -1064.42816587516 -0.156678041431 -1064.46913629575 -0.040970420592 -1064.47855972404 -0.009423428285 -1064.48181965287 -0.003259928832 -1064.48205792303 -0.000238270161 -1064.48209604136 -0.000038118324 -1064.48209878819 -0.000002746835 -1064.48210004621 -0.000001258014 -1064.48210015376 -0.000000107552 -1064.48210017574 -0.000000021983 -1064.48210018517 -0.000000009428 -1064.48210018641 -0.000000001241 -1064.48210018644 -0.000000000032 -1064.48210018646 -0.000000000015 -1064.48210018647 -0.000000000010 -1064.48210019 19 1.035568143090e+03 -6.554277117766e+03 2.411816073982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=915276388. IVT= 276649 IEndB= 276649 NGot= 939524096 MDV= 36696107 LenX= 36696107 LenY= 36610985 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523361 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=915013042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42486 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.93D+02 1.02D+01. AX will form 133 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.35D+02 1.99D+00. 132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 8.07D-01 1.03D-01. 132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 8.76D-04 2.45D-03. 95 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.76D-07 4.31D-05. 20 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 3.20D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 7.13D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.535 -3.257 327.768 -15.190 -0.973 169.563 572.909 6.288 573.899 -28.426 15.248 339.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5798.500S 2017-05-13T05:13:05.000+02:00 -18.83100 -18.79153 -18.74564 -18.74291 -14.04948 -14.04922 -10.06643 -10.01715 -10.01210 -9.99410 -9.99370 -9.99125 -9.99116 -9.98541 -9.97101 -9.91284 -9.91057 -9.89461 -9.88887 -9.88796 -9.88546 -9.88197 -1.03993 -0.96238 -0.96036 -0.96007 -0.88451 -0.87316 -0.81807 -0.74899 -0.73946 -0.72858 -0.70135 -0.68800 -0.67334 -0.66164 -0.65915 -0.64461 -0.61369 -0.60083 -0.58021 -0.57272 -0.54952 -0.54156 -0.52620 -0.52095 -0.50747 -0.48950 -0.46666 -0.46229 -0.43954 -0.43246 -0.42986 -0.42590 -0.41267 -0.40956 -0.40529 -0.40013 -0.38681 -0.37752 -0.36887 -0.36850 -0.36140 -0.35947 -0.35413 -0.35095 -0.34996 -0.34425 -0.33954 -0.33252 -0.32883 -0.31883 -0.30603 -0.30368 -0.29977 -0.29297 -0.28915 -0.27829 -0.27487 -0.26895 -0.26557 -0.26353 -0.25847 -0.25129 -0.25113 -0.23970 -0.23901 -0.22570 -0.22245 -0.21168 -0.20961 -0.11538 -0.08597 -0.08516 -0.08368 -0.07240 -0.06671 -0.03703 -0.02954 0.00034 0.00714 0.02064 0.02948 0.03156 0.03756 0.04346 0.04457 0.04962 0.05612 0.06214 0.08774 0.08985 0.09518 0.10437 0.11199 0.11629 0.11887 0.12484 0.13073 0.13628 0.14224 0.14711 0.14839 0.15235 0.15941 0.16678 0.17173 0.17260 0.17390 0.17924 0.18164 0.18996 0.19337 0.19749 0.20077 0.20306 0.20797 0.21955 0.22085 0.22729 0.22946 0.23652 0.24005 0.24180 0.24626 0.24993 0.25454 0.26743 0.27152 0.27421 0.27701 0.28557 0.29606 0.29818 0.30668 0.31196 0.31784 0.32098 0.32301 0.33299 0.33546 0.34778 0.34987 0.35143 0.35981 0.36781 0.37163 0.37518 0.37798 0.38177 0.39117 0.39132 0.41041 0.41639 0.41944 0.42670 0.43517 0.43611 0.44441 0.45275 0.45979 0.46995 0.47038 0.47415 0.48815 0.49677 0.50355 0.50395 0.51690 0.52224 0.52795 0.53390 0.54607 0.55370 0.56320 0.58109 0.58162 0.59892 0.60799 0.62522 0.63288 0.64013 0.64274 0.65708 0.66817 0.69326 0.70989 0.72916 0.74724 0.76317 0.76767 0.77723 0.79713 0.80711 0.81571 0.81879 0.82518 0.84107 0.84434 0.86226 0.86959 0.87289 0.88512 0.89241 0.90268 0.90904 0.92360 0.93381 0.94949 0.97278 0.97938 0.99597 1.01418 1.02149 1.02605 1.03992 1.04623 1.05224 1.05893 1.07037 1.08605 1.09262 1.10100 1.11040 1.11606 1.14256 1.14871 1.15263 1.16713 1.19469 1.20321 1.22350 1.24821 1.26075 1.31099 1.31707 1.32770 1.35541 1.37475 1.44041 1.46633 1.52287 1.58362 1.64061 1.67404 1.74173 12.91055 13.84211 14.23479 22.24871 22.40598 22.43821 22.47998 22.50332 22.52146 22.55046 22.58041 22.60470 22.62561 22.64511 22.65623 22.66514 22.66884 22.68263 22.80480 31.49090 31.52399 41.42896 41.49771 41.54768 41.57448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 I I I O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.161559 0.142202 0.160692 -0.195870 -0.362667 -0.178181 -0.198602 -0.521895 -0.508089 -0.363201 -0.399186 -0.357685 -0.538814 -0.352979 0.223575 -0.696649 0.848875 -0.708547 -0.814887 0.837534 0.693423 -0.811289 -0.021452 0.224376 -0.788268 0.221118 0.193675 0.240039 0.197670 0.189933 0.188637 0.248372 0.212948 0.197934 0.205884 0.208006 0.218339 0.211992 0.317117 0.325052 0.244987 0.241337 0.269768 0.393218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I I I O O O O N N C C C C C C C C C C C C C C C C 0.161559 0.142202 0.160692 -0.195870 0.030551 -0.178181 -0.198602 -0.204779 -0.183037 0.051592 0.038523 0.020885 -0.077493 0.050838 0.223575 -0.058312 0.848875 -0.708547 -0.814887 0.837534 0.693423 -0.811289 -0.021452 0.224376 -0.032176 0.00000 -1.92363232e-01 -3.65605299e-01 -1.46145737e+00 3.63535116e+02 -3.25710223e+00 3.27768161e+02 -1.51898067e+01 -9.72814468e-01 1.69562754e+02 -48.0805 -15.1086 -6.4433 -2.5196 -0.0004 0.0002 0.0004 5.7338 14.3694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.0567 -10.8881 14.2077 16.3543 27.5256 31.2829 39.8811 42.8786 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